2,5-dioxo-6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 653112
• 分子式: C18H12N6O2
• 平均质量: 344.32688
• 单一同位素质量: 344.10217365
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H12N6O2/c19-9-12-8-13-14(20-17(12)25)6-7-24(18(13)26)10-15-21-16(23-22-15)11-4-2-1-3-5-11/h1-8H,10H2,(H,20,25)(H,21,22,23)
• InChIKey: JDDYJSMLBBWNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.9563136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2891127
• LogD (pH = 7.4): 1.1855236
• Log P: 1.2906506
• 摩尔折射率: 106.8755 cm^3
• 极化性: 35.039402 Å^3
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.31
• 极化表面积: 120.22 Å^2
• 可自由旋转的化学键: 3